NPASS Natural Product

Natural Product: NPC305965

Natural Product ID:	NPC305965
Common Name:	[(8As,10As)-1,3-Dihydroxy-8,8,10A-Trimethyl-6,7,8A,9-Tetrahydro-5H-Xanthen-4-Yl]-Phenylmethanone
IUPAC Name:	[(8aS,10aS)-1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-4-yl]-phenylmethanone
Synonyms:
Molecular Formula:	C23H26O4
Standard InCHIKey:	NUBZMOOMCLFMKK-MBSDFSHPSA-N
Standard InCHI:	InChI=1S/C23H26O4/c1-22(2)10-7-11-23(3)18(22)12-15-16(24)13-17(25)19(21(15)27-23)20(26)14-8-5-4-6-9-14/h4-6,8-9,13,18,24-25H,7,10-12H2,1-3H3/t18-,23-/m0/s1
Canonical SMILES:	Oc1cc(O)c2c(c1C(=O)c1ccccc1)O[C@@]1([C@@H](C2)C(C)(C)CCC1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO22504	Tovomita longifolia	Species	Clusiaceae	Eukaryota	Leaves			PMID[16562847]

Biological Activity

Activity Type	# Activity
GI50	3
MIC	5

Activity Type	# Activity
Cell Line	3
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	12.5	ug/ml	18458131
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12.5	ug/ml	18458131
NPT871	Organism	Salmonella enterica subsp. enterica serovar Gallinarum	Salmonella enterica subsp. enterica serovar Gallinarum	MIC	=	12.5	ug/ml	18458131
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	6.25	ug/ml	18458131
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	6.25	ug/ml	18458131
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	1.8	ug/ml	23964644
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.7	ug/ml	21044847
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	2.1	ug/ml	23031087

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC305965 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	1278
0.2-0.3	2050
0.3-0.4	4980
0.4-0.5	7638
0.5-0.6	3227
0.6-0.7	3950
0.7-0.8	4463
0.8-0.85	1622
0.85-0.9	1111
0.9-0.95	258
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9583	High Similarity	NPC117716
0.9583	High Similarity	NPC470673
0.9583	High Similarity	NPC470674
0.9517	High Similarity	NPC477955
0.9444	High Similarity	NPC144499
0.9384	High Similarity	NPC473135
0.9384	High Similarity	NPC473132
0.9384	High Similarity	NPC470676
0.9379	High Similarity	NPC106985
0.9379	High Similarity	NPC11700
0.9379	High Similarity	NPC166138
0.9379	High Similarity	NPC18585
0.9379	High Similarity	NPC38219
0.9379	High Similarity	NPC219915
0.9324	High Similarity	NPC65775
0.9324	High Similarity	NPC471114
0.9324	High Similarity	NPC10027
0.9324	High Similarity	NPC473016
0.932	High Similarity	NPC10990
0.932	High Similarity	NPC300988
0.9315	High Similarity	NPC271288
0.9306	High Similarity	NPC69769
0.9286	High Similarity	NPC206605
0.9281	High Similarity	NPC472618
0.9281	High Similarity	NPC476280
0.9276	High Similarity	NPC272196
0.9262	High Similarity	NPC471115
0.9262	High Similarity	NPC188403
0.9262	High Similarity	NPC29777
0.9257	High Similarity	NPC39195
0.9241	High Similarity	NPC156590
0.9241	High Similarity	NPC147688
0.9241	High Similarity	NPC64908
0.9241	High Similarity	NPC205006
0.9241	High Similarity	NPC118840
0.9226	High Similarity	NPC12461
0.9221	High Similarity	NPC472906
0.9216	High Similarity	NPC46736
0.9211	High Similarity	NPC192587
0.9205	High Similarity	NPC280530
0.9205	High Similarity	NPC178964
0.9205	High Similarity	NPC95842
0.9205	High Similarity	NPC329844
0.92	High Similarity	NPC470675
0.92	High Similarity	NPC473131
0.92	High Similarity	NPC178484
0.9189	High Similarity	NPC24673
0.9189	High Similarity	NPC237635
0.9189	High Similarity	NPC104406
0.9189	High Similarity	NPC201731
0.9189	High Similarity	NPC79469
0.9189	High Similarity	NPC110303
0.9189	High Similarity	NPC473077
0.9189	High Similarity	NPC308200
0.9189	High Similarity	NPC97716
0.9189	High Similarity	NPC23728
0.9189	High Similarity	NPC296998
0.9184	High Similarity	NPC311741
0.9184	High Similarity	NPC209040
0.9184	High Similarity	NPC473015
0.9184	High Similarity	NPC131568
0.9184	High Similarity	NPC234629
0.9184	High Similarity	NPC278175
0.9184	High Similarity	NPC131579
0.9184	High Similarity	NPC473013
0.9184	High Similarity	NPC257236
0.9178	High Similarity	NPC78803
0.9178	High Similarity	NPC214236
0.9178	High Similarity	NPC202981
0.9178	High Similarity	NPC62840
0.9178	High Similarity	NPC293852
0.9178	High Similarity	NPC11561
0.9178	High Similarity	NPC226636
0.9178	High Similarity	NPC299080
0.9178	High Similarity	NPC217083
0.9178	High Similarity	NPC59739
0.9172	High Similarity	NPC11056
0.9172	High Similarity	NPC475680
0.9172	High Similarity	NPC270883
0.9172	High Similarity	NPC477272
0.9172	High Similarity	NPC172986
0.9172	High Similarity	NPC261227
0.9172	High Similarity	NPC305355
0.9172	High Similarity	NPC235239
0.9167	High Similarity	NPC474487
0.9167	High Similarity	NPC474504
0.9167	High Similarity	NPC470672
0.9167	High Similarity	NPC470671
0.9161	High Similarity	NPC475106
0.9156	High Similarity	NPC297212
0.9133	High Similarity	NPC101957
0.9133	High Similarity	NPC227122
0.9133	High Similarity	NPC120105
0.9133	High Similarity	NPC472633
0.9128	High Similarity	NPC37135
0.9128	High Similarity	NPC266572
0.9128	High Similarity	NPC132592
0.9128	High Similarity	NPC296869
0.9128	High Similarity	NPC186397
0.9128	High Similarity	NPC6511
0.9128	High Similarity	NPC160821
0.9128	High Similarity	NPC145467
0.9122	High Similarity	NPC301276
0.9122	High Similarity	NPC83357
0.9122	High Similarity	NPC214774
0.9122	High Similarity	NPC20488
0.9122	High Similarity	NPC312973
0.9122	High Similarity	NPC473078
0.9122	High Similarity	NPC475052
0.9122	High Similarity	NPC267375
0.9122	High Similarity	NPC285630
0.9122	High Similarity	NPC299011
0.9122	High Similarity	NPC109183
0.9122	High Similarity	NPC142405
0.9122	High Similarity	NPC470647
0.9122	High Similarity	NPC127059
0.9122	High Similarity	NPC246948
0.9122	High Similarity	NPC196114
0.9122	High Similarity	NPC195621
0.9122	High Similarity	NPC67805
0.9122	High Similarity	NPC176229
0.9122	High Similarity	NPC54577
0.9122	High Similarity	NPC470133
0.9122	High Similarity	NPC88964
0.9122	High Similarity	NPC470134
0.9122	High Similarity	NPC470132
0.9122	High Similarity	NPC470131
0.9122	High Similarity	NPC111786
0.9116	High Similarity	NPC143896
0.9116	High Similarity	NPC81697
0.9116	High Similarity	NPC91560
0.9116	High Similarity	NPC316816
0.9116	High Similarity	NPC150408
0.9116	High Similarity	NPC175504
0.9116	High Similarity	NPC107177
0.9116	High Similarity	NPC125894
0.9116	High Similarity	NPC75049
0.9116	High Similarity	NPC223812
0.9116	High Similarity	NPC39329
0.9116	High Similarity	NPC214166
0.9116	High Similarity	NPC85162
0.9116	High Similarity	NPC169591
0.9116	High Similarity	NPC68104
0.9116	High Similarity	NPC221432
0.9116	High Similarity	NPC310130
0.9116	High Similarity	NPC257097
0.9116	High Similarity	NPC278249
0.9116	High Similarity	NPC478086
0.9116	High Similarity	NPC77794
0.9116	High Similarity	NPC164980
0.9116	High Similarity	NPC149026
0.911	High Similarity	NPC3188
0.911	High Similarity	NPC14871
0.911	High Similarity	NPC110969
0.911	High Similarity	NPC282300
0.911	High Similarity	NPC103362
0.9103	High Similarity	NPC301217
0.9103	High Similarity	NPC303633
0.9103	High Similarity	NPC96565
0.9103	High Similarity	NPC216978
0.9103	High Similarity	NPC220062
0.9103	High Similarity	NPC55018
0.9097	High Similarity	NPC234644
0.9091	High Similarity	NPC197856
0.9091	High Similarity	NPC472617
0.9085	High Similarity	NPC4547
0.9073	High Similarity	NPC149526
0.9073	High Similarity	NPC474417
0.9073	High Similarity	NPC317715
0.9073	High Similarity	NPC148945
0.9073	High Similarity	NPC204561
0.9073	High Similarity	NPC78835
0.9073	High Similarity	NPC478148
0.9073	High Similarity	NPC316960
0.9073	High Similarity	NPC309512
0.9067	High Similarity	NPC223988
0.9067	High Similarity	NPC266499
0.9067	High Similarity	NPC473978
0.9067	High Similarity	NPC329933
0.906	High Similarity	NPC166757
0.906	High Similarity	NPC283234
0.906	High Similarity	NPC140120
0.906	High Similarity	NPC14001
0.9054	High Similarity	NPC184649
0.9054	High Similarity	NPC470135
0.9054	High Similarity	NPC473014
0.9054	High Similarity	NPC476055
0.9054	High Similarity	NPC470136
0.9054	High Similarity	NPC39045
0.9054	High Similarity	NPC303185
0.9054	High Similarity	NPC326500
0.9054	High Similarity	NPC311144
0.9054	High Similarity	NPC197252
0.9054	High Similarity	NPC235217
0.9054	High Similarity	NPC236766
0.9048	High Similarity	NPC147145
0.9048	High Similarity	NPC265040
0.9048	High Similarity	NPC296917
0.9048	High Similarity	NPC324436
0.9048	High Similarity	NPC223500

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC305965 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	944
0.2-0.3	1338
0.3-0.4	2423
0.4-0.5	2171
0.5-0.6	1186
0.6-0.7	536
0.7-0.8	182
0.8-0.85	34
0.85-0.9	18
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9184	High Similarity	NPD7410	Clinical (unspecified phase)
0.902	High Similarity	NPD8443	Clinical (unspecified phase)
0.8926	High Similarity	NPD4378	Clinical (unspecified phase)
0.8831	High Similarity	NPD7819	Suspended
0.8824	High Similarity	NPD7411	Suspended
0.8776	High Similarity	NPD1549	Phase 2
0.871	High Similarity	NPD2393	Clinical (unspecified phase)
0.8707	High Similarity	NPD1550	Clinical (unspecified phase)
0.8707	High Similarity	NPD1552	Clinical (unspecified phase)
0.8662	High Similarity	NPD3749	Approved
0.8636	High Similarity	NPD4380	Phase 2
0.8616	High Similarity	NPD6959	Discontinued
0.8571	High Similarity	NPD7852	Clinical (unspecified phase)
0.8571	High Similarity	NPD1510	Phase 2
0.8552	High Similarity	NPD1240	Approved
0.8544	High Similarity	NPD7075	Discontinued
0.8533	High Similarity	NPD3750	Approved
0.8514	High Similarity	NPD6099	Approved
0.8514	High Similarity	NPD2796	Approved
0.8514	High Similarity	NPD6100	Approved
0.8481	Intermediate Similarity	NPD7768	Phase 2
0.8471	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD2800	Approved
0.8435	Intermediate Similarity	NPD1607	Approved
0.8408	Intermediate Similarity	NPD1934	Approved
0.8366	Intermediate Similarity	NPD1511	Approved
0.8323	Intermediate Similarity	NPD5494	Approved
0.8313	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD6599	Discontinued
0.8278	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1512	Approved
0.8239	Intermediate Similarity	NPD2801	Approved
0.8232	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD6166	Phase 2
0.8224	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD2799	Discontinued
0.82	Intermediate Similarity	NPD3748	Approved
0.8188	Intermediate Similarity	NPD6651	Approved
0.8182	Intermediate Similarity	NPD7473	Discontinued
0.8176	Intermediate Similarity	NPD6801	Discontinued
0.8163	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD3882	Suspended
0.8129	Intermediate Similarity	NPD6799	Approved
0.811	Intermediate Similarity	NPD6232	Discontinued
0.8101	Intermediate Similarity	NPD3226	Approved
0.8084	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD5844	Phase 1
0.8027	Intermediate Similarity	NPD4908	Phase 1
0.8026	Intermediate Similarity	NPD2935	Discontinued
0.8025	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7390	Discontinued
0.7987	Intermediate Similarity	NPD1243	Approved
0.7974	Intermediate Similarity	NPD2346	Discontinued
0.7974	Intermediate Similarity	NPD2344	Approved
0.7962	Intermediate Similarity	NPD2533	Approved
0.7962	Intermediate Similarity	NPD2532	Approved
0.7962	Intermediate Similarity	NPD2534	Approved
0.7929	Intermediate Similarity	NPD7074	Phase 3
0.7908	Intermediate Similarity	NPD1551	Phase 2
0.7895	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7054	Approved
0.7853	Intermediate Similarity	NPD3817	Phase 2
0.7852	Intermediate Similarity	NPD4625	Phase 3
0.7848	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6559	Discontinued
0.7824	Intermediate Similarity	NPD7472	Approved
0.7821	Intermediate Similarity	NPD7003	Approved
0.7821	Intermediate Similarity	NPD4628	Phase 3
0.7811	Intermediate Similarity	NPD3818	Discontinued
0.78	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD2313	Discontinued
0.7791	Intermediate Similarity	NPD1465	Phase 2
0.7778	Intermediate Similarity	NPD6797	Phase 2
0.7778	Intermediate Similarity	NPD5953	Discontinued
0.7771	Intermediate Similarity	NPD2309	Approved
0.777	Intermediate Similarity	NPD2798	Approved
0.7764	Intermediate Similarity	NPD7458	Discontinued
0.7764	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD5403	Approved
0.775	Intermediate Similarity	NPD920	Approved
0.7733	Intermediate Similarity	NPD7251	Discontinued
0.7722	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1203	Approved
0.7697	Intermediate Similarity	NPD943	Approved
0.7688	Intermediate Similarity	NPD7808	Phase 3
0.7682	Intermediate Similarity	NPD3268	Approved
0.7677	Intermediate Similarity	NPD5408	Approved
0.7677	Intermediate Similarity	NPD5406	Approved
0.7677	Intermediate Similarity	NPD5404	Approved
0.7677	Intermediate Similarity	NPD5405	Approved
0.7671	Intermediate Similarity	NPD1610	Phase 2
0.7661	Intermediate Similarity	NPD7286	Phase 2
0.7654	Intermediate Similarity	NPD4363	Phase 3
0.7654	Intermediate Similarity	NPD4360	Phase 2
0.764	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5402	Approved
0.7627	Intermediate Similarity	NPD4287	Approved
0.7625	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD5401	Approved
0.7595	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD1470	Approved
0.7584	Intermediate Similarity	NPD2797	Approved
0.7578	Intermediate Similarity	NPD6273	Approved
0.7576	Intermediate Similarity	NPD5761	Phase 2
0.7576	Intermediate Similarity	NPD5760	Phase 2
0.7572	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD4749	Approved
0.7566	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3764	Approved
0.7551	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1201	Approved
0.7543	Intermediate Similarity	NPD8312	Approved
0.7543	Intermediate Similarity	NPD8313	Approved
0.7532	Intermediate Similarity	NPD5124	Phase 1
0.7532	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD4288	Approved
0.7529	Intermediate Similarity	NPD3926	Phase 2
0.75	Intermediate Similarity	NPD4308	Phase 3
0.75	Intermediate Similarity	NPD9717	Approved
0.75	Intermediate Similarity	NPD3972	Approved
0.75	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD3751	Discontinued
0.75	Intermediate Similarity	NPD1608	Approved
0.7471	Intermediate Similarity	NPD7229	Phase 3
0.7471	Intermediate Similarity	NPD5710	Approved
0.7471	Intermediate Similarity	NPD5711	Approved
0.7446	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD6832	Phase 2
0.7423	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD4361	Phase 2
0.7416	Intermediate Similarity	NPD8434	Phase 2
0.7412	Intermediate Similarity	NPD1247	Approved
0.7405	Intermediate Similarity	NPD1471	Phase 3
0.7389	Intermediate Similarity	NPD7033	Discontinued
0.7377	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD3787	Discontinued
0.7351	Intermediate Similarity	NPD6777	Approved
0.7351	Intermediate Similarity	NPD6778	Approved
0.7351	Intermediate Similarity	NPD6776	Approved
0.7351	Intermediate Similarity	NPD6782	Approved
0.7351	Intermediate Similarity	NPD3267	Approved
0.7351	Intermediate Similarity	NPD3266	Approved
0.7351	Intermediate Similarity	NPD6781	Approved
0.7351	Intermediate Similarity	NPD6779	Approved
0.7351	Intermediate Similarity	NPD6780	Approved
0.7349	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD8150	Discontinued
0.7315	Intermediate Similarity	NPD422	Phase 1
0.731	Intermediate Similarity	NPD7199	Phase 2
0.7305	Intermediate Similarity	NPD7577	Discontinued
0.7299	Intermediate Similarity	NPD7177	Discontinued
0.7297	Intermediate Similarity	NPD17	Approved
0.7289	Intermediate Similarity	NPD6585	Discontinued
0.7285	Intermediate Similarity	NPD3225	Approved
0.7279	Intermediate Similarity	NPD1548	Phase 1
0.7278	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD4307	Phase 2
0.7238	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1164	Approved
0.7234	Intermediate Similarity	NPD7698	Approved
0.7234	Intermediate Similarity	NPD7435	Discontinued
0.7234	Intermediate Similarity	NPD7697	Approved
0.7234	Intermediate Similarity	NPD7696	Phase 3
0.7232	Intermediate Similarity	NPD6104	Discontinued
0.723	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD411	Approved
0.7225	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2296	Approved
0.7216	Intermediate Similarity	NPD1729	Discontinued
0.7211	Intermediate Similarity	NPD7584	Approved
0.7205	Intermediate Similarity	NPD2654	Approved
0.7197	Intermediate Similarity	NPD1933	Approved
0.7197	Intermediate Similarity	NPD447	Suspended
0.7197	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD7871	Phase 2
0.7196	Intermediate Similarity	NPD7870	Phase 2
0.7188	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8032	Phase 2
0.7171	Intermediate Similarity	NPD1876	Approved
0.7161	Intermediate Similarity	NPD7095	Approved
0.7143	Intermediate Similarity	NPD2861	Phase 2
0.7143	Intermediate Similarity	NPD5889	Approved
0.7143	Intermediate Similarity	NPD5890	Approved
0.7135	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8151	Discontinued
0.7134	Intermediate Similarity	NPD1613	Approved
0.7134	Intermediate Similarity	NPD4060	Phase 1
0.7134	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6844	Discontinued
0.7101	Intermediate Similarity	NPD37	Approved

Structure

NPC305965 OpenBabel07101719402D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.1248 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 23 3 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11559661
ChEMBL	CHEMBL481046
ZINC

Physicochemical Properties

Molecular Weight:	366.18
ALogP:	0.0472
MLogP:	3.55
XLogP:	6.173
# Rotatable Bonds:	7
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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